4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile

C20H31Cl2N5O — CID 140882606

IUPAC4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C=O
InChIInChI=1S/C20H31Cl2N5O/c21-14-3-1-13(2-4-14)16-7-17-19(8-18(16)22)24-11-25-20(17)26-5-6-27(12-28)15(9-23)10-26/h12-20,24-25H,1-8,10-11H2
InChIKeyIUXGOZMNXIMYSI-UHFFFAOYSA-N
MW428.41 g/mol
LogP1.93
Rot. Bonds3

About 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile

4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile (PubChem CID 140882606) has the molecular formula C20H31Cl2N5O and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile
PubChem CID140882606
Molecular FormulaC20H31Cl2N5O
Molecular Weight428.41 g/mol
Exact Mass427.19
IUPAC Name4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile
SMILESN#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C=O
InChIInChI=1S/C20H31Cl2N5O/c21-14-3-1-13(2-4-14)16-7-17-19(8-18(16)22)24-11-25-20(17)26-5-6-27(12-28)15(9-23)10-26/h12-20,24-25H,1-8,10-11H2
InChIKeyIUXGOZMNXIMYSI-UHFFFAOYSA-N
XLogP1.93
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile?
The IUPAC name of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile (CID 140882606) is 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile?
The canonical SMILES for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile is N#CC1CN(C2NCNC3CC(Cl)C(C4CCC(Cl)CC4)CC32)CCN1C=O.
What is the InChIKey of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile?
The InChIKey is IUXGOZMNXIMYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl2N5O/c21-14-3-1-13(2-4-14)16-7-17-19(8-18(16)22)24-11-25-20(17)26-5-6-27(12-28)15(9-23)10-26/h12-20,24-25H,1-8,10-11H2.
What are the key properties of 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile?
4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile has a molecular weight of 428.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(4-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]-1-formylpiperazine-2-carbonitrile is sourced from PubChem (CID 140882606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).